Demeton-S-methyl_CONF239_gas

Title:	Demeton-S-methyl_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385410
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Demeton-S-methyl_CONF239_gas
S	0.056851	0.738774	0.706742
S	-2.120989	-0.126749	-1.773564
P	1.809467	-0.318546	0.279802
O	2.888159	0.240357	1.314719
O	2.414803	0.384456	-1.013834
O	1.580515	-1.775643	0.246341
C	-1.152232	-0.617017	0.842602
C	-1.584822	-1.253980	-0.465793
C	-3.363627	0.877688	-0.917492
C	-4.553599	0.091446	-0.398788
C	2.805694	-0.164865	2.673475
C	1.766514	0.196823	-2.268743
H	-2.000752	-0.162913	1.356867
H	-0.754528	-1.388185	1.500855
H	-2.373454	-1.978057	-0.246790
H	-0.755102	-1.818306	-0.891153
H	-2.886947	1.454330	-0.121887
H	-3.685716	1.603462	-1.666098
H	-5.040924	-0.456926	-1.203810
H	-4.263624	-0.630083	0.365975
H	-5.288188	0.761097	0.051446
H	3.633981	0.309282	3.193857
H	2.891839	-1.247277	2.775103
H	1.868386	0.165196	3.127750
H	2.307105	0.800593	-2.993113
H	0.725672	0.528117	-2.233927
H	1.801094	-0.848272	-2.579206

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.090901
S1	C7	1.821677
S2	C9	1.812706
S2	C8	1.807869
P3	O6	1.475354
P3	O5	1.591897
P3	O4	1.595933
O4	C11	1.420290
O5	C12	1.424879
C7	H14	1.089112
C7	H13	1.091176
C7	C8	1.518141
C8	H15	1.092790
C8	H16	1.089876
C9	C10	1.517651
C9	H18	1.091284
C9	H17	1.092120
C10	H21	1.091221
C10	H19	1.089155
C10	H20	1.090666
C11	H23	1.090580
C11	H24	1.092635
C11	H22	1.087047
C12	H25	1.086963
C12	H26	1.092849
C12	H27	1.090783

Total SCF energy

	Value	Units
Total Energy	-1601.26949347	Eh
Nuclear Repulsion	1169.80806921	Eh
Electronic Energy	-2771.07756268	Eh
One Electron Energy	-4532.40987785	Eh
Two Electron Energy	1761.33231517	Eh
Potential Energy	-3198.33600783	Eh
Kinetic Energy	1597.06651436	Eh
Virial Ratio	2.00263169
Dispersion correction	-0.011628887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.16601	14.34137	-0.82464
y	-1.21837	1.55818	0.33981
z	1.49939	-0.88128	0.61811
μ [Debye]			2.75825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.26949347	Eh
Final Single Point Energy	-1601.28112236
Nuclear Repulsion	1169.80806921	Eh
Dispersion correction	-0.011628887	Eh

Report data

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